N-亚硝基二甲胺化学电离的量子化学研究

A Quantum Chemical Study of Chemical lonization of N-Nitrosodimethylamine (NDMA )

用质谱化学电离和量子化学方法研究了致癌物质N-亚硝基二甲胺(NDMA)的结构及性质,优化了化学电离质谱中主要离子的构型;探讨了NDMA的质子化合物的形成途径,经NDMA及其质子化合物的静电势计算,阐述了NDMA的可能致癌机理。

In this paper the structure and properties of N-nitrosodimethylamine(NDMA) were studied by means of chemical ionization mass spectrometry(CIMS) and quantum chemical calculation. The protonated dimer ion of NDMA is observed and the geometries of the corresponding ions are optimized by using CNDO/2 method in the CIMS. The forming pathway and broken bond mechanism of protonated ions were explained theoretically. We have also analyzed the electrostatic potentials of NDMA and (NDMA)H+ as well as tried to explain the carcinogenic machanicm.